7-propyl-3H,4H,7H-pyrazolo[3,4-d][1,2,3]triazin-4-one

• ChemBase ID: 236960
• Molecular Formular: C7H9N5O
• Molecular Mass: 179.17926
• Monoisotopic Mass: 179.08070993
• SMILES: c12c(nn[nH]c1=O)n(nc2)CCC
• Canonical SMILES: CCCn1ncc2c1nn[nH]c2=O
• InChI: InChI=1S/C7H9N5O/c1-2-3-12-6-5(4-8-12)7(13)10-11-9-6/h4H,2-3H2,1H3,(H,9,10,13)
• InChIKey: OZLZWZCCBZPHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-propyl-3H,4H,7H-pyrazolo[3,4-d][1,2,3]triazin-4-one
• IUPAC Traditional name: 7-propyl-3H-pyrazolo[3,4-d][1,2,3]triazin-4-one
• Synonyms: 7-propyl-3,7-dihydro-4H-pyrazolo[3,4-d][1,2,3]triazin-4-one

Database IDs

• MDL Number: MFCD22196642
• PubChem SID: 164292870
• PubChem CID: 71755821

CALCULATED PROPERTIES

• Acid pKa: 9.437363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1854212
• LogD (pH = 7.4): 1.1819531
• Log P: 1.1854657
• Molar Refractivity: 60.6104 cm^3
• Polarizability: 16.484499 Å^3
• Polar Surface Area: 71.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.204

Product Information

• Purity: 95%